Structure of PDB 3muz Chain 1 Binding Site BS02

Receptor Information
>3muz Chain 1 (length=1011) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAW
FPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPP
FVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYG
QDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDV
SLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQ
GETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAV
VELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPL
HGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDE
ANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNES
GHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPF
PAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRL
QGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDAQFCMNGLVFADRT
PHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKP
LASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAG
HISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQS
GFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVERWKA
AGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSG
QMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTA
ACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRY
SQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAG
RYHYQLVWCQK
Ligand information
Ligand IDIPT
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC9 H18 O5 S
Name1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside
ChEMBL
DrugBankDB01862
ZINCZINC000004261913
PDB chain3muz Chain 1 Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3muz Importance of Arg-599 of b-galactosidase (Escherichia coli) as an anchor for the open conformations of Phe-601 and the active-site loop
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E304 P306 R645 D648 Q702 W708
Binding residue
(residue number reindexed from 1)		E292 P294 R633 D636 Q690 W696
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.46,Ki=0.35mM
BindingDB: Ki=7.6e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D201 E461 Y503 E537
Catalytic site (residue number reindexed from 1) D189 E449 Y491 E525
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0031420 alkali metal ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005990 lactose catabolic process
GO:0009056 catabolic process
Cellular Component
GO:0009341 beta-galactosidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3muz, PDBe:3muz, PDBj:3muz
PDBsum3muz
PubMed
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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